3YU

(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide

Created: 2014-12-10
Last modified:  2015-02-18

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count68
Aromatic Bond Count32
2D diagram of 3YU
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Chemical Component Summary

Name(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)(E)-N-[(1S)-1-[4-(3-azanyl-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenyl-ethyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
FormulaC28 H23 Cl N10 O
Molecular Weight551.002
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6
SMILESCACTVS3.385Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[CH](Cc4ccccc4)NC(=O)C=Cc5cc(Cl)ccc5n6cnnn6
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl
Canonical SMILESCACTVS3.385 Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[C@H](Cc4ccccc4)NC(=O)/C=C/c5cc(Cl)ccc5n6cnnn6
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl
InChIInChI1.03 InChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1
InChIKeyInChI1.03 SSIRUUYXDLDNRC-BVRWQAIYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3398643
PubChem 90478342
ChEMBL CHEMBL3398643